methyl 2-hydroxy-3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-1H-indole-6-carboxylate

C29H29N3O3 — CID 135476706

IUPACmethyl 2-hydroxy-3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-1H-indole-6-carboxylate
SMILESCOC(=O)c1ccc2c(/C(=N/c3ccc(CN4CCCCC4)cc3)c3ccccc3)c(O)[nH]c2c1
InChIInChI=1S/C29H29N3O3/c1-35-29(34)22-12-15-24-25(18-22)31-28(33)26(24)27(21-8-4-2-5-9-21)30-23-13-10-20(11-14-23)19-32-16-6-3-7-17-32/h2,4-5,8-15,18,31,33H,3,6-7,16-17,19H2,1H3/b30-27+
InChIKeyBTOZSUDQAGYOHU-KDJFERLWSA-N
MW467.57 g/mol
LogP5.82
Rot. Bonds6

About methyl 2-hydroxy-3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-1H-indole-6-carboxylate

methyl 2-hydroxy-3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-1H-indole-6-carboxylate (PubChem CID 135476706) has the molecular formula C29H29N3O3 and a molecular weight of 467.57 g/mol. Its IUPAC name is methyl 2-hydroxy-3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-1H-indole-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-hydroxy-3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-1H-indole-6-carboxylate
PubChem CID135476706
Molecular FormulaC29H29N3O3
Molecular Weight467.57 g/mol
Exact Mass467.22
IUPAC Namemethyl 2-hydroxy-3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-1H-indole-6-carboxylate
SMILESCOC(=O)c1ccc2c(/C(=N/c3ccc(CN4CCCCC4)cc3)c3ccccc3)c(O)[nH]c2c1
InChIInChI=1S/C29H29N3O3/c1-35-29(34)22-12-15-24-25(18-22)31-28(33)26(24)27(21-8-4-2-5-9-21)30-23-13-10-20(11-14-23)19-32-16-6-3-7-17-32/h2,4-5,8-15,18,31,33H,3,6-7,16-17,19H2,1H3/b30-27+
InChIKeyBTOZSUDQAGYOHU-KDJFERLWSA-N
XLogP5.82
TPSA77.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.57
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-hydroxy-3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-1H-indole-6-carboxylate?
The IUPAC name of methyl 2-hydroxy-3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-1H-indole-6-carboxylate (CID 135476706) is methyl 2-hydroxy-3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-1H-indole-6-carboxylate.
What is the SMILES notation for methyl 2-hydroxy-3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-1H-indole-6-carboxylate?
The canonical SMILES for methyl 2-hydroxy-3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-1H-indole-6-carboxylate is COC(=O)c1ccc2c(/C(=N/c3ccc(CN4CCCCC4)cc3)c3ccccc3)c(O)[nH]c2c1.
What is the InChIKey of methyl 2-hydroxy-3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-1H-indole-6-carboxylate?
The InChIKey is BTOZSUDQAGYOHU-KDJFERLWSA-N. The full InChI is InChI=1S/C29H29N3O3/c1-35-29(34)22-12-15-24-25(18-22)31-28(33)26(24)27(21-8-4-2-5-9-21)30-23-13-10-20(11-14-23)19-32-16-6-3-7-17-32/h2,4-5,8-15,18,31,33H,3,6-7,16-17,19H2,1H3/b30-27+.
What are the key properties of methyl 2-hydroxy-3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-1H-indole-6-carboxylate?
methyl 2-hydroxy-3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-1H-indole-6-carboxylate has a molecular weight of 467.57 g/mol, XLogP of 5.82, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-hydroxy-3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-1H-indole-6-carboxylate is sourced from PubChem (CID 135476706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).